기본 정보
- 표준 SMILES
CCOC(=S)[S-].[K+]- InChIKey
JCBJVAJGLKENNC-UHFFFAOYSA-M- 분자식
- C3H5KOS2
- 평균 분자량
- 160.3 g/mol
- 단동위원소 질량
- 159.94188846
이름 및 식별자
- 우선 이름
- Potassium ethylxanthate
- IUPAC
- potassium ethoxymethanedithioate
- 현지명
- 에틸 크산토겐산 칼륨
- 영어명
- Potassium ethylxanthate
- 분자식
- C3H5KOS2
- 분자량
- 160.3
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
140-89-6- PubChem CID
- 2735045
- DTXSID
DTXSID6042315- ChEMBL
CHEMBL2380738- UNII
- 1A6K3Y576K
- EC Number
- 205-439-3
- Nikkaji
- J2.025G
물성
구조 계산 물성
- 극성 표면적
- 42.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 56.9
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 209 · 209-214 °C
- 끓는 점
- 462.37 ℃[at · 462.37℃[at 101 325 Pa]
- 밀도
- 1 · 1,558 g/cm3
- 증기압
- 0 Pa · 0Pa at 25℃
- 인화점
- 96 °C · 96°C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 알코올에 용해됨(lit.)
- 물리적 상태
- 결정성 분말
- 색상
- 노란색
- 수소이온지수(pH)
- 9 · 9-10 (100g/l, H2O, 20℃)
- 수용성
- 물에 용해됩니다.
- Merck
- 14 · 14,7696
- BRN
- 3596974 · 3596974
- 안정성
- 안정적인. 강산, 강염기, 강산화제와 호환되지 않습니다.
- InChI
- 1S/C3H6OS2.K/c1-2-4-3(5)6;/h2H2,1H3,(H,5,6);/q;+1/p-1
- InChIKey
- JCBJVAJGLKENNC-UHFFFAOYSA-M
- SMILES
- [K+].CCOC([S-])=S
- LogP
- -2.24 at · -2.24 at 25℃
- EPA
- Potassium ethyl xanthate (140-89-6)
화학적 성질
Light Green Solid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (2 of 88) of reports.
Danger
H228 (52.3%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 88 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory Information
Chemical: Carbonodithioic acid, O-ethyl ester, potassium salt
Carbonodithioic acid, O-ethyl ester, potassium salt (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Carbonodithioic acid, O-ethyl ester, potassium salt (1:1) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 21-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11851
Hazards Summary
Causes somnolence and respiratory depression in oral lethal-dose studies of mice; Causes excitement and muscle contraction or spasticity in oral lethal-dose studies of rats; Causes changes in erythrocyte counts in 26-week oral studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]
Hazard Classes and Categories
Flam. Sol. 1 (52.3%)
Skin irritation - category 2
CSL Reaction Information
CSL00205
3-[Ethoxylthiocarbonylthio]quinoline; Carbonodithioic acid, O-ethyl S-3-quinolinyl ester + Potassium ethylxanthate + 3-Aminoquinoline
I was attempting to prepare 3-[ethoxy(thiocarbonyl)thio]quinoline by reacting the diazonium salt of 3-aminoquinine with potassium ethyl xanthate when an explosion occurred. Thankfully, the injury I received was minor. I was following the procedure described in the Journal of the Chemical Society, Part III [3, 2384 (1959)] on twice their scale. Jerry March's book "Advanced Organic Chemistry: Reactions, Mechanisms, Structure" (New York: John Wiley & Sons, 1992, 4th edition, page 670) lists the procedure as a customary route for the desired aryl xanthate ester and a convenient method for producing thiophenols. The same procedure is also described in "Organic Syntheses, Collective Volume III" (New York: John Wiley & Sons, page 809. DOI: 10.15227/orgsyn.027.0081), which contains a cautionary note about a reported explosion, although the editors found no unusual reactivity. Since diazo esters were present, the explosion most likely resulted from the diazo ester's tendency to decompose explosively. It is unclear whether the diazo ester is a precursor of the desired product or whether the diazo ester forms through a competitive reaction. The reaction proceeded without event. But unlike the literature preparations, precipitation occurred during product extraction with diethyl ether and was isolated by filtration. A 1H NMR of the wet cake was consistent with the desired structure. The solid was air-dried overnight and weighed 17 g. The detonation occurred when a metal spatula was inserted into the solid. Related work in Tetrahedron Letters [26, 6365 (1985)] successfully demonstrated the safe preparation of diaryl sulfides. However, this was done at 25 ºC (mine at 45 ºC) with care taken to avoid heat, since a reference is cited of an explosion at 60 ºC. Also, the disappearance of the suspected diazo sulfide was monitored by thin layer chromatography, and sluggish reactions were not pushed to conversion. Instead, chromatography was used to remove any intermediates." (reprint of full text)
Explosive
Not Available
In the safety letter above, one substance name - - 3-aminoquinine- may be misspelled. The correct name is 3-Aminoquinoline. See Discussion section of: Cragoe, Edward J., Jr.; Robb, Charles M. 3-Hydroxyquinoline. Org. Synth. 1960, 40, 54. DOI: 10.15227/orgsyn.040.0054
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- FG1575000
- ridadr
- 3342
- 독성
- LD50 orally in Rabbit: 1700 mg/kg
- HS 번호
- 29309090
- risk_code
- 36/37/38-22-20/22-11
- hazard_code
- Xn,Xi,F
- safety_code
- 37/39-26-37-36-45-36/37-16
- 포장분류
- II
- 위험 등급
- 4.2
- 기존화학 물질
- KE-04748
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 4.2 - Pyrophoric and self-heating hazardous materials
화학 및 산업
약리 정보
용도 및 제조
응용 분야
용도As reagent in analytical chemistry.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의Colorless or light-yellow crystals. Soluble in water and alcohol; insol- uble in ether.
관련 반응
연결된 노트
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